./iterations/neb0_image01_iter39_OSZICAR.out output for 745: 733-->741: H2O near HO-Si on SiO2 surface --> H-OSi + OH-Si on SiO2 surface (TSS)
Status:
running
N E dE d eps ncg rms rms(c)
DAV: 1 0.423152028439E+04 0.42315E+04 -0.23864E+05 2892 0.117E+03
DAV: 2 -0.430736764453E+03 -0.46623E+04 -0.45592E+04 3360 0.329E+02
DAV: 3 -0.943512191685E+03 -0.51278E+03 -0.51057E+03 3120 0.117E+02
DAV: 4 -0.955722403476E+03 -0.12210E+02 -0.12165E+02 3183 0.195E+01
DAV: 5 -0.956123572680E+03 -0.40117E+00 -0.40062E+00 3192 0.320E+00 0.813E+01
DAV: 6 -0.848029165657E+03 0.10809E+03 -0.47114E+02 3066 0.347E+01 0.376E+01
DAV: 7 -0.847563003255E+03 0.46616E+00 -0.14390E+01 3543 0.606E+00 0.146E+01
DAV: 8 -0.847226601544E+03 0.33640E+00 -0.95878E-01 3156 0.237E+00 0.593E+00
DAV: 9 -0.847181540032E+03 0.45062E-01 -0.41118E-01 3192 0.151E+00 0.857E-01
DAV: 10 -0.847188080458E+03 -0.65404E-02 -0.70753E-02 3129 0.596E-01 0.590E-01
DAV: 11 -0.847187917347E+03 0.16311E-03 -0.64996E-03 3120 0.207E-01 0.333E-01
DAV: 12 -0.847189342522E+03 -0.14252E-02 -0.70068E-03 3057 0.244E-01 0.117E-01
DAV: 13 -0.847192712053E+03 -0.33695E-02 -0.43564E-03 3201 0.210E-01 0.134E-01
DAV: 14 -0.847196657556E+03 -0.39455E-02 -0.28098E-03 3111 0.138E-01 0.939E-02
DAV: 15 -0.847201495489E+03 -0.48379E-02 -0.12238E-03 3057 0.868E-02 0.363E-02
DAV: 16 -0.847203710594E+03 -0.22151E-02 -0.40367E-04 3129 0.480E-02 0.370E-02
DAV: 17 -0.847204765895E+03 -0.10553E-02 -0.20808E-04 3084 0.346E-02 0.254E-02
DAV: 18 -0.847205470352E+03 -0.70446E-03 -0.28231E-05 2382 0.188E-02 0.136E-02
DAV: 19 -0.847206031142E+03 -0.56079E-03 -0.41620E-05 2706 0.214E-02 0.725E-03
DAV: 20 -0.847206121347E+03 -0.90205E-04 -0.31266E-05 2661 0.140E-02 0.673E-03
DAV: 21 -0.847206156876E+03 -0.35529E-04 -0.31922E-06 2004 0.421E-03 0.584E-03
DAV: 22 -0.847206177720E+03 -0.20844E-04 -0.21388E-06 1995 0.346E-03 0.266E-03
DAV: 23 -0.847206186086E+03 -0.83653E-05 -0.16368E-06 1986 0.311E-03
1 F= -.84720619E+03 E0= -.84721005E+03 d E =0.115958E-01